(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one

C19H13ClN2O4S — CID 73296810

IUPAC(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(O)c1O
InChIInChI=1S/C19H13ClN2O4S/c1-26-15-7-10(6-14(23)17(15)24)8-16-18(25)22-9-13(21-19(22)27-16)11-2-4-12(20)5-3-11/h2-9,23-24H,1H3/b16-8-
InChIKeyYWGDYXVZYGVALG-PXNMLYILSA-N
MW400.84 g/mol
LogP3.04
Rot. Bonds3

About (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one

(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one (PubChem CID 73296810) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one.

Molecular Properties

Compound Name(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
PubChem CID73296810
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Name(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(O)c1O
InChIInChI=1S/C19H13ClN2O4S/c1-26-15-7-10(6-14(23)17(15)24)8-16-18(25)22-9-13(21-19(22)27-16)11-2-4-12(20)5-3-11/h2-9,23-24H,1H3/b16-8-
InChIKeyYWGDYXVZYGVALG-PXNMLYILSA-N
XLogP3.04
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one?
The IUPAC name of (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one (CID 73296810) is (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one.
What is the SMILES notation for (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one?
The canonical SMILES for (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one is COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(O)c1O.
What is the InChIKey of (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one?
The InChIKey is YWGDYXVZYGVALG-PXNMLYILSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c1-26-15-7-10(6-14(23)17(15)24)8-16-18(25)22-9-13(21-19(22)27-16)11-2-4-12(20)5-3-11/h2-9,23-24H,1H3/b16-8-.
What are the key properties of (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one?
(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one is sourced from PubChem (CID 73296810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).